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Compound Detail

CHEMBL3658274

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O=C(CSc1ccc(C(=O)Nc2ccc(F)cc2)cn1)c1cccc(Cl)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3658274
Phase Preclinical
Structure Type MOL
InChI Key LLDNSMQHQUTHNE-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

400.9
MW (Da)
5.10
ALogP
4
HBA
1
HBD
59.1
PSA (Ų)
0.46
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H14ClFN2O2S
MW 400.86
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -2.22

Activity Summary

IC50 1 meas. best 6.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
C-X-C chemokine receptor type 2
CHEMBL2434
 IC50 6.68 6.68 210.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
C-X-C chemokine receptor type 2 IC50 = 210.0 nM 6.68 In Vitro Inhibition Assay: An in vitro assay showed inhibition of CXCR2-mediated... -

Data from ChEMBL 36 via Core Engine